2,5-Dichlorobenzoic acid (CHEM017042)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 03:52:54 UTC
Update Date2016-11-09 01:15:31 UTC
Accession NumberCHEM017042
Identification
Common Name2,5-Dichlorobenzoic acid
ClassSmall Molecule
DescriptionA chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2 and 5 are substituted by chloro groups.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,5-DichlorobenzoateGenerator
25-dichloro-Benzoic acidChEMBL
25-dichloro-BenzoateGenerator
2,5-Dichlorobenzoate sodiumMeSH
Chemical FormulaC7H4Cl2O2
Average Molecular Mass191.010 g/mol
Monoisotopic Mass189.959 g/mol
CAS Registry Number50-79-3
IUPAC Name2,5-dichlorobenzoic acid
Traditional Name2,5-dichlorobenzoic acid
SMILESOC(=O)C1=C(Cl)C=CC(Cl)=C1
InChI IdentifierInChI=1S/C7H4Cl2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
InChI KeyQVTQYSFCFOGITD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dichlorobenzoic acids. These are benzoic acids having two chlorine atoms attached to the carboxylated benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentDichlorobenzoic acids
Alternative Parents
Substituents
  • 2,5-dichlorobenzoic acid
  • Halobenzoic acid
  • 3-halobenzoic acid
  • 2-halobenzoic acid
  • Halobenzoic acid or derivatives
  • 3-halobenzoic acid or derivatives
  • 2-halobenzoic acid or derivatives
  • Benzoyl
  • 1,4-dichlorobenzene
  • 1-carboxy-2-haloaromatic compound
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Vinylogous halide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.29 g/LALOGPS
logP2.82ALOGPS
logP2.84ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)2.88ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.92 m³·mol⁻¹ChemAxon
Polarizability16.35 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-3d3357a515f8afb0b015Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-d9e5be675ae517528f56Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-1900000000-d639e42f150c313cadc1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-47b4e48ae317814cd5c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000l-0900000000-0dfd511e6e2a420110f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000f-1900000000-b9d7a244ba0b371cd6b5Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID132298
PubChem Compound ID5784
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16655077
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22169245
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23589238
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=7765890
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=8262446
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=8262447
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=8934785